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#$Date: 2023-08-02 02:00:13 +0300 (Wed, 02 Aug 2023) $
#$Revision: 285413 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713621.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713621
loop_
_publ_author_name
'Faraonov, Maxim A.'
'Yudanova, Evgeniya I.'
'Kuzmin, Alexey V.'
'Yakushev, Ilya A.'
'Khasanov, Salavat S.'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Kitagawa, Hiroshi'
'Konarev, Dmitri V.'
_publ_section_title
;
 Bimetallic neutral and anionic complexes of transition metal (Co, Mn)
 carbonyls with indium (III) phthalocyanine
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01498C
_journal_year                    2023
_chemical_formula_moiety         'C32 H16 N8 In, C4 O4 Co'
_chemical_formula_sum            'C36 H16 Co In N8 O4'
_chemical_formula_weight         798.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-05-18 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                109.710(5)
_cell_angle_beta                 90.014(5)
_cell_angle_gamma                94.330(5)
_cell_formula_units_Z            2
_cell_length_a                   10.382(5)
_cell_length_b                   10.695(5)
_cell_length_c                   14.477(5)
_cell_measurement_reflns_used    8447
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.2330
_cell_measurement_theta_min      2.4920
_cell_volume                     1508.4(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4566
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10812
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_min         2.029
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       bulk
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.108
_refine_diff_density_max         6.901
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         10812
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      29.586
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0934P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9628
_reflns_number_total             10812
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01498c2.cif
_cod_data_source_block           CoCO4InPc
_cod_database_code               7713621
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.740
_shelx_estimated_absorpt_t_max   0.866
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In In 0.43144(2) 0.18595(2) 0.79592(2) 0.01114(8) Uani 1 1 d . . . . .
N1 N 0.2763(2) 0.2020(2) 0.70125(18) 0.0136(5) Uani 1 1 d . . . . .
N2 N 0.2779(2) 0.2107(2) 0.90001(18) 0.0136(5) Uani 1 1 d . . . . .
N3 N 0.5346(2) 0.3235(2) 0.92514(18) 0.0135(5) Uani 1 1 d . . . . .
N4 N 0.5341(2) 0.3150(2) 0.72757(18) 0.0129(5) Uani 1 1 d . . . . .
N5 N 0.4004(2) 0.2713(2) 0.5805(2) 0.0151(6) Uani 1 1 d . . . . .
N6 N 0.0899(2) 0.1526(2) 0.78839(19) 0.0146(5) Uani 1 1 d . . . . .
N7 N 0.4031(2) 0.2857(2) 1.05375(19) 0.0142(6) Uani 1 1 d . . . . .
N8 N 0.7146(2) 0.4013(2) 0.84468(19) 0.0147(5) Uani 1 1 d . . . . .
C1 C 0.2926(3) 0.2262(3) 0.6141(2) 0.0130(5) Uani 1 1 d . . . . .
C2 C 0.1676(3) 0.2028(3) 0.5616(3) 0.0148(7) Uani 1 1 d . . . . .
C3 C 0.0771(3) 0.1699(3) 0.6240(2) 0.0143(6) Uani 1 1 d . . . . .
C4 C 0.1477(3) 0.1706(3) 0.7112(2) 0.0138(6) Uani 1 1 d . . . . .
C5 C 0.1483(3) 0.1751(3) 0.8746(2) 0.0137(5) Uani 1 1 d . . . . .
C6 C 0.0802(3) 0.1757(3) 0.9628(2) 0.0146(6) Uani 1 1 d . . . . .
C7 C 0.1705(3) 0.2144(3) 1.0403(3) 0.0136(7) Uani 1 1 d . . . . .
C8 C 0.2945(3) 0.2380(3) 0.9993(2) 0.0139(6) Uani 1 1 d . . . . .
C9 C 0.5119(3) 0.3272(3) 1.0193(2) 0.0143(6) Uani 1 1 d . . . . .
C10 C 0.6272(3) 0.3896(3) 1.0807(2) 0.0134(7) Uani 1 1 d . . . . .
C11 C 0.7168(3) 0.4239(3) 1.0189(2) 0.0159(6) Uani 1 1 d . . . . .
C12 C 0.6566(3) 0.3817(3) 0.9216(2) 0.0144(6) Uani 1 1 d . . . . .
C13 C 0.6574(3) 0.3739(3) 0.7574(2) 0.0137(6) Uani 1 1 d . . . . .
C14 C 0.7156(3) 0.4092(3) 0.6771(2) 0.0134(6) Uani 1 1 d . . . . .
C15 C 0.6245(3) 0.3721(3) 0.5995(3) 0.0140(6) Uani 1 1 d . . . . .
C16 C 0.5101(3) 0.3130(3) 0.6333(2) 0.0136(6) Uani 1 1 d . . . . .
C17 C 0.1299(3) 0.2101(3) 0.4719(2) 0.0166(7) Uani 1 1 d . . . . .
H17 H 0.1911 0.2324 0.4300 0.020 Uiso 1 1 calc R U . . .
C18 C 0.0002(3) 0.1839(3) 0.4456(2) 0.0195(6) Uani 1 1 d . . . . .
H18 H -0.0279 0.1871 0.3840 0.023 Uiso 1 1 calc R U . . .
C19 C -0.0915(3) 0.1527(3) 0.5079(2) 0.0169(7) Uani 1 1 d . . . . .
H19 H -0.1801 0.1358 0.4878 0.020 Uiso 1 1 calc R U . . .
C20 C -0.0546(3) 0.1463(3) 0.5979(3) 0.0149(7) Uani 1 1 d . . . . .
H20 H -0.1164 0.1265 0.6404 0.018 Uiso 1 1 calc R U . . .
C21 C -0.0515(3) 0.1496(3) 0.9771(3) 0.0173(7) Uani 1 1 d . . . . .
H21 H -0.1136 0.1251 0.9245 0.021 Uiso 1 1 calc R U . . .
C22 C -0.0862(3) 0.1615(4) 1.0728(3) 0.0193(8) Uani 1 1 d . . . . .
H22 H -0.1740 0.1427 1.0854 0.023 Uiso 1 1 calc R U . . .
C23 C 0.0044(3) 0.2003(3) 1.1502(2) 0.0216(7) Uani 1 1 d . . . . .
H23 H -0.0231 0.2079 1.2144 0.026 Uiso 1 1 calc R U . . .
C24 C 0.1345(3) 0.2281(3) 1.1355(2) 0.0179(6) Uani 1 1 d . . . . .
H24 H 0.1962 0.2553 1.1884 0.021 Uiso 1 1 calc R U . . .
C25 C 0.6575(3) 0.4177(3) 1.1803(2) 0.0190(7) Uani 1 1 d . . . . .
H25 H 0.5973 0.3954 1.2228 0.023 Uiso 1 1 calc R U . . .
C26 C 0.7789(3) 0.4796(3) 1.2143(2) 0.0188(6) Uani 1 1 d . . . . .
H26 H 0.8027 0.4985 1.2813 0.023 Uiso 1 1 calc R U . . .
C27 C 0.8678(3) 0.5150(3) 1.1526(2) 0.0188(7) Uani 1 1 d . . . . .
H27 H 0.9500 0.5574 1.1786 0.023 Uiso 1 1 calc R U . . .
C28 C 0.8373(3) 0.4892(4) 1.0543(3) 0.0159(7) Uani 1 1 d . . . . .
H28 H 0.8964 0.5150 1.0127 0.019 Uiso 1 1 calc R U . . .
C29 C 0.8364(3) 0.4731(3) 0.6700(3) 0.0166(7) Uani 1 1 d . . . . .
H29 H 0.8987 0.4988 0.7225 0.020 Uiso 1 1 calc R U . . .
C30 C 0.8612(4) 0.4969(4) 0.5831(3) 0.0186(8) Uani 1 1 d . . . . .
H30 H 0.9423 0.5394 0.5757 0.022 Uiso 1 1 calc R U . . .
C31 C 0.7690(3) 0.4598(3) 0.5056(2) 0.0196(7) Uani 1 1 d . . . . .
H31 H 0.7889 0.4776 0.4470 0.024 Uiso 1 1 calc R U . . .
C32 C 0.6494(3) 0.3975(3) 0.5134(2) 0.0178(6) Uani 1 1 d . . . . .
H32 H 0.5866 0.3730 0.4613 0.021 Uiso 1 1 calc R U . . .
Co Co 0.51620(3) -0.04831(4) 0.74200(3) 0.01338(10) Uani 1 1 d D . . . .
C33 C 0.35012(19) -0.0978(3) 0.7299(2) 0.0182(6) Uani 1 1 d D . . . .
O33 O 0.24021(18) -0.1379(2) 0.7194(2) 0.0284(5) Uani 1 1 d D . . . .
C34 C 0.5838(3) 0.0110(3) 0.86180(16) 0.0202(6) Uani 1 1 d D . . . .
O34 O 0.6284(2) 0.0345(2) 0.58455(17) 0.0285(5) Uani 1 1 d D . . . .
C35 C 0.5843(3) 0.0056(3) 0.64937(18) 0.0209(7) Uani 1 1 d D . . . .
O35 O 0.6276(2) 0.0425(2) 0.94116(17) 0.0288(5) Uani 1 1 d D . . . .
C36 C 0.5745(2) -0.20512(19) 0.7025(3) 0.010 Uiso 1 1 d D U . . .
O36 O 0.6135(2) -0.31353(19) 0.67926(18) 0.0222(5) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 In N1 82.21(9) . . ?
N2 In N3 80.90(9) . . ?
N1 In N3 134.47(9) . . ?
N2 In N4 134.50(9) . . ?
N1 In N4 81.14(9) . . ?
N3 In N4 81.34(9) . . ?
N2 In Co 113.40(7) . . ?
N1 In Co 113.20(7) . . ?
N3 In Co 112.32(7) . . ?
N4 In Co 112.08(7) . . ?
C4 N1 C1 109.1(2) . . ?
C4 N1 In 125.1(2) . . ?
C1 N1 In 125.17(19) . . ?
C8 N2 C5 108.8(2) . . ?
C8 N2 In 125.45(19) . . ?
C5 N2 In 124.53(19) . . ?
C9 N3 C12 109.3(2) . . ?
C9 N3 In 124.27(19) . . ?
C12 N3 In 122.72(19) . . ?
C16 N4 C13 108.7(2) . . ?
C16 N4 In 124.83(18) . . ?
C13 N4 In 122.90(19) . . ?
C16 N5 C1 123.5(3) . . ?
C5 N6 C4 124.3(2) . . ?
C8 N7 C9 123.6(3) . . ?
C13 N8 C12 124.0(2) . . ?
N5 C1 N1 128.4(3) . . ?
N5 C1 C2 122.4(3) . . ?
N1 C1 C2 109.1(3) . . ?
C17 C2 C3 121.4(3) . . ?
C17 C2 C1 133.0(3) . . ?
C3 C2 C1 105.6(3) . . ?
C20 C3 C2 120.8(3) . . ?
C20 C3 C4 131.8(3) . . ?
C2 C3 C4 107.4(3) . . ?
N6 C4 N1 128.1(3) . . ?
N6 C4 C3 123.1(3) . . ?
N1 C4 C3 108.6(3) . . ?
N6 C5 N2 128.1(3) . . ?
N6 C5 C6 123.6(3) . . ?
N2 C5 C6 108.1(3) . . ?
C7 C6 C21 121.7(3) . . ?
C7 C6 C5 107.5(3) . . ?
C21 C6 C5 130.8(3) . . ?
C24 C7 C6 121.5(3) . . ?
C24 C7 C8 132.0(3) . . ?
C6 C7 C8 106.5(3) . . ?
N7 C8 N2 127.4(3) . . ?
N7 C8 C7 123.5(3) . . ?
N2 C8 C7 109.0(2) . . ?
N7 C9 N3 127.7(3) . . ?
N7 C9 C10 123.5(3) . . ?
N3 C9 C10 108.8(3) . . ?
C25 C10 C11 120.8(3) . . ?
C25 C10 C9 133.1(3) . . ?
C11 C10 C9 106.1(3) . . ?
C28 C11 C10 121.5(3) . . ?
C28 C11 C12 131.3(3) . . ?
C10 C11 C12 107.2(3) . . ?
N8 C12 N3 128.3(3) . . ?
N8 C12 C11 123.1(3) . . ?
N3 C12 C11 108.6(3) . . ?
N8 C13 N4 127.6(3) . . ?
N8 C13 C14 123.9(3) . . ?
N4 C13 C14 108.4(2) . . ?
C15 C14 C29 121.0(3) . . ?
C15 C14 C13 107.7(3) . . ?
C29 C14 C13 131.4(3) . . ?
C32 C15 C14 121.6(3) . . ?
C32 C15 C16 132.3(3) . . ?
C14 C15 C16 106.1(3) . . ?
N5 C16 N4 127.4(3) . . ?
N5 C16 C15 123.5(3) . . ?
N4 C16 C15 109.1(3) . . ?
C18 C17 C2 117.6(3) . . ?
C17 C18 C19 121.6(3) . . ?
C20 C19 C18 121.1(3) . . ?
C19 C20 C3 117.6(3) . . ?
C22 C21 C6 116.4(3) . . ?
C23 C22 C21 121.8(3) . . ?
C22 C23 C24 121.3(3) . . ?
C7 C24 C23 117.3(3) . . ?
C26 C25 C10 117.2(3) . . ?
C25 C26 C27 121.9(3) . . ?
C28 C27 C26 121.0(3) . . ?
C27 C28 C11 117.5(4) . . ?
C30 C29 C14 117.2(3) . . ?
C29 C30 C31 121.5(3) . . ?
C32 C31 C30 121.0(3) . . ?
C15 C32 C31 117.8(3) . . ?
C36 Co C33 98.51(13) . . ?
C36 Co C35 96.67(16) . . ?
C33 Co C35 116.82(15) . . ?
C36 Co C34 98.82(16) . . ?
C33 Co C34 116.75(15) . . ?
C35 Co C34 120.71(14) . . ?
C36 Co In 178.29(13) . . ?
C33 Co In 81.99(10) . . ?
C35 Co In 81.65(10) . . ?
C34 Co In 82.38(10) . . ?
O33 C33 Co 176.5(3) . . ?
O35 C34 Co 175.9(3) . . ?
O34 C35 Co 176.4(3) . . ?
O36 C36 Co 177.1(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In N2 2.163(2) . ?
In N1 2.168(3) . ?
In N3 2.172(2) . ?
In N4 2.172(2) . ?
In Co 2.5835(11) . ?
N1 C4 1.371(4) . ?
N1 C1 1.378(4) . ?
N2 C8 1.375(4) . ?
N2 C5 1.385(4) . ?
N3 C9 1.371(4) . ?
N3 C12 1.377(4) . ?
N4 C16 1.380(4) . ?
N4 C13 1.385(4) . ?
N5 C16 1.332(4) . ?
N5 C1 1.342(4) . ?
N6 C5 1.327(4) . ?
N6 C4 1.333(4) . ?
N7 C8 1.340(4) . ?
N7 C9 1.340(4) . ?
N8 C13 1.326(4) . ?
N8 C12 1.335(4) . ?
C1 C2 1.465(4) . ?
C2 C17 1.386(5) . ?
C2 C3 1.410(5) . ?
C3 C20 1.400(4) . ?
C3 C4 1.456(4) . ?
C5 C6 1.458(4) . ?
C6 C7 1.392(5) . ?
C6 C21 1.404(4) . ?
C7 C24 1.391(5) . ?
C7 C8 1.457(4) . ?
C9 C10 1.466(4) . ?
C10 C25 1.399(4) . ?
C10 C11 1.405(5) . ?
C11 C28 1.394(5) . ?
C11 C12 1.452(4) . ?
C13 C14 1.456(4) . ?
C14 C15 1.398(5) . ?
C14 C29 1.404(5) . ?
C15 C32 1.383(5) . ?
C15 C16 1.465(4) . ?
C17 C18 1.382(4) . ?
C18 C19 1.410(5) . ?
C19 C20 1.383(5) . ?
C21 C22 1.398(5) . ?
C22 C23 1.393(5) . ?
C23 C24 1.393(5) . ?
C25 C26 1.387(5) . ?
C26 C27 1.403(5) . ?
C27 C28 1.387(5) . ?
C29 C30 1.386(4) . ?
C30 C31 1.404(5) . ?
C31 C32 1.388(4) . ?
Co C36 1.736(2) . ?
Co C33 1.756(2) . ?
Co C35 1.758(2) . ?
Co C34 1.759(2) . ?
C33 O33 1.180(3) . ?
C34 O35 1.165(3) . ?
O34 C35 1.166(3) . ?
C36 O36 1.195(3) . ?
